GENERAL INFO

Title: 000029356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1041.19636241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9399 0.1398 0.5183 2.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2288 -96.2959 -101.5735 2.3599 0.5179 0.1538

JOB |

Energies

Energy Value Units
SCF Done: -1041.19630404 Eh
Zero-point correction 0.287206 Eh
Thermal correction to Energy 0.303313 Eh
Thermal correction to Enthalpy 0.304258 Eh
Thermal correction to Gibbs Free Energy 0.241140 Eh
Sum of electronic and zero-point Energies -1040.909098 Eh
Sum of electronic and thermal Energies -1040.892991 Eh
Sum of electronic and thermal Enthalpies -1040.892046 Eh
Sum of electronic and thermal Free Energies -1040.955165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9481 -0.0606 0.5030 2.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5035 -96.5248 -101.5611 3.1708 -0.5605 -0.0390

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